N-methyl-N-[(5-methyl-1H-1,3-benzodiazol-2-yl)methyl]-5-(2-methylpropyl)-1,2-oxazole-3-carboxamide

• ChemBase ID: 531501
• Molecular Formular: C18H22N4O2
• Molecular Mass: 326.39288
• Monoisotopic Mass: 326.17427596
• SMILES: c1(noc(c1)CC(C)C)C(=O)N(Cc1nc2c([nH]1)ccc(c2)C)C
• Canonical SMILES: CC(Cc1onc(c1)C(=O)N(Cc1nc2c([nH]1)ccc(c2)C)C)C
• InChI: InChI=1S/C18H22N4O2/c1-11(2)7-13-9-16(21-24-13)18(23)22(4)10-17-19-14-6-5-12(3)8-15(14)20-17/h5-6,8-9,11H,7,10H2,1-4H3,(H,19,20)
• InChIKey: QSLQAMDCDMXXEE-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-methyl-N-[(5-methyl-1H-1,3-benzodiazol-2-yl)methyl]-5-(2-methylpropyl)-1,2-oxazole-3-carboxamide
• IUPAC Traditional name: N-methyl-N-[(5-methyl-1H-1,3-benzodiazol-2-yl)methyl]-5-(2-methylpropyl)-1,2-oxazole-3-carboxamide
• Synonyms: 5-isobutyl-N-methyl-N-[(5-methyl-1H-benzimidazol-2-yl)methyl]isoxazole-3-carboxamide

CALCULATED PROPERTIES

JChem

• Rotatable Bonds: 5
• Lipinski's Rule of Five: true
• Acid pKa: 11.739434
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 2.8007414
• LogD (pH = 7.4): 3.0677142
• Log P: 3.0726247
• Molar Refractivity: 92.7144 cm^3
• Polarizability: 35.791927 Å^3
• Polar Surface Area: 75.02 Å^2

供应商提供(Chembridge)

• Rotatable Bonds: 5
• H Acceptors: 4
• H Donor: 1
• Log P: 2.94
• LOG S: -4.08
• Polar Surface Area: 75.02 Å^2